PC-Compounds ::= { { id { id cid 2854806 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 14, 5, 6, 10, 11, 16, 33, 7, 23, 24, 8, 25, 26, 9, 27, 28, 9, 29, 30, 31, 32, 11, 12, 14, 13, 15, 17, 15, 18, 19, 34, 35, 20, 36, 21, 37, 22, 38, 39, 21, 40, 41, 42, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 7236, 10, -4 }, { 14562, 10, -4 }, { -1493, 10, -3 }, { -10994, 10, -4 }, { -24186, 10, -4 }, { -20059, 10, -4 }, { -28567, 10, -4 }, { -24365, 10, -4 }, { -3425, 10, -3 }, { -2741, 10, -4 }, { -893, 10, -4 }, { 8872, 10, -4 }, { 22452, 10, -4 }, { 12831, 10, -4 }, { 24361, 10, -4 }, { -21134, 10, -4 }, { 33508, 10, -4 }, { 37337, 10, -4 }, { -31282, 10, -4 }, { 46419, 10, -4 }, { 48331, 10, -4 }, { -42508, 10, -4 }, { -19536, 10, -4 }, { -32956, 10, -4 }, { -28637, 10, -4 }, { -12584, 10, -4 }, { -19961, 10, -4 }, { -36059, 10, -4 }, { -28942, 10, -4 }, { -15621, 10, -4 }, { -43667, 10, -4 }, { -36553, 10, -4 }, { -8162, 10, -4 }, { -16456, 10, -4 }, { -26457, 10, -4 }, { 3228, 10, -3 }, { 39093, 10, -4 }, { -35639, 10, -4 }, { -26221, 10, -4 }, { 54981, 10, -4 }, { 58384, 10, -4 }, { -48061, 10, -4 }, { -38537, 10, -4 }, { -49523, 10, -4 } }, y { { 24099, 10, -4 }, { -28096, 10, -4 }, { 9062, 10, -4 }, { -1925, 10, -3 }, { 89, 10, -2 }, { 15344, 10, -4 }, { 23145, 10, -4 }, { 29697, 10, -4 }, { 30238, 10, -4 }, { 2943, 10, -4 }, { -10224, 10, -4 }, { 12096, 10, -4 }, { 6431, 10, -4 }, { -16098, 10, -4 }, { -7175, 10, -4 }, { -21997, 10, -4 }, { 14822, 10, -4 }, { -12446, 10, -4 }, { -32026, 10, -4 }, { 9548, 10, -4 }, { -407, 10, -3 }, { -3494, 10, -3 }, { 4469, 10, -4 }, { 2796, 10, -4 }, { 9601, 10, -4 }, { 15328, 10, -4 }, { 28818, 10, -4 }, { 22954, 10, -4 }, { 3409, 10, -3 }, { 35835, 10, -4 }, { 25459, 10, -4 }, { 40665, 10, -4 }, { -27358, 10, -4 }, { -26078, 10, -4 }, { -12935, 10, -4 }, { 25479, 10, -4 }, { -23035, 10, -4 }, { -2821, 10, -3 }, { -41422, 10, -4 }, { 16066, 10, -4 }, { -8173, 10, -4 }, { -25818, 10, -4 }, { -39108, 10, -4 }, { -42179, 10, -4 } }, z { { -3424, 10, -4 }, { 4999, 10, -4 }, { 151, 10, -4 }, { 4711, 10, -4 }, { 11491, 10, -4 }, { -12035, 10, -4 }, { 14838, 10, -4 }, { -9073, 10, -4 }, { 2562, 10, -4 }, { 611, 10, -4 }, { 2735, 10, -4 }, { -1464, 10, -4 }, { -1111, 10, -4 }, { 3092, 10, -4 }, { 1089, 10, -4 }, { -5099, 10, -4 }, { -3007, 10, -4 }, { 1403, 10, -4 }, { 287, 10, -4 }, { -2691, 10, -4 }, { -489, 10, -4 }, { -9576, 10, -4 }, { 20383, 10, -4 }, { 9032, 10, -4 }, { -15741, 10, -4 }, { -20059, 10, -4 }, { 18603, 10, -4 }, { 22828, 10, -4 }, { -18007, 10, -4 }, { -6625, 10, -4 }, { -401, 10, -4 }, { 5013, 10, -4 }, { 10175, 10, -4 }, { -14143, 10, -4 }, { -8079, 10, -4 }, { -4742, 10, -4 }, { 3103, 10, -4 }, { 9605, 10, -4 }, { 2823, 10, -4 }, { -4163, 10, -4 }, { -244, 10, -4 }, { -11979, 10, -4 }, { -18886, 10, -4 }, { -5314, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002B8F9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 617394, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45692, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "104564 63 18340769346563925271", "10967382 1 18119810205898563680", "1100329 8 18047745997495553354", "11045515 52 18119524594984703519", "11578080 2 17631440331999446001", "12236239 1 17629472008860596505", "12403260 363 18262793086181878768", "12788726 201 18264762328033591178", "13004483 165 18197209459168156967", "13134695 92 17624413482642171567", "13140716 1 18193851567894457129", "13540713 5 18261108569965020946", "13583140 156 16515679992813868200", "138480 1 16536793639517993263", "14178342 30 18339347635284993816", "15309172 13 18193563259398282209", "16087824 20 18410573990770530821", "16945 1 18192991522352749090", "16988056 13 17617915360664189447", "17138139 8 17697272375980802165", "17357779 13 18193826261715319839", "18186145 218 18196939872755763276", "19591789 44 18264775346005124682", "20261772 1 18337689567085971331", "20510252 161 18268709596531360920", "21202864 24 18342472417450933019", "21236236 1 18410857694107345606", "21307412 95 17627250970003645446", "21478907 32 18338514261195158655", "21501502 16 18408325505869855106", "21641784 216 18116162236333106053", "23227448 37 18410575050524932444", "2334 1 18336267950597292186", "23402539 116 18268991066949808279", "23419403 2 17344897740672386889", "23558518 356 18333735740600368970", "238 59 17103647005289263477", "25147074 1 18260548944310817018", "2748010 2 17326605904750669014", "283562 15 18337387270060817354", "335352 9 18120655730551378846", "350125 39 18338523057193300384", "495365 180 17831841470254002917", "5104073 3 18410848868403039016", "633830 44 17483965878329763917", "7164475 11 18339642342797655790", "7471813 234 17555734666425139039", "7832392 63 18338235964652268722", "81228 2 18189334752346826593", "8272917 22 17692533308665851325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43105, 10, -2 }, { 805, 10, -2 }, { 432, 10, -2 }, { 98, 10, -2 }, { 538, 10, -2 }, { 139, 10, -2 }, { -6, 10, -2 }, { 105, 10, -2 }, { 64, 10, -2 }, { -656, 10, -2 }, { 44, 10, -2 }, { -83, 10, -2 }, { -34, 10, -2 }, { -119, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 920656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2377, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 6, 10, 8, 11, 5, 4, 9, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.11", "11 0.11", "12 0.47", "13 0.09", "14 0.47", "15 0.09", "16 0.37", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.84", "33 0.4", "36 0.15", "37 0.15", "4 -0.87", "40 0.15", "41 0.15", "5 0.37", "6 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 cation", "1 4 cation", "1 4 donor", "6 10 11 12 13 14 15 rings", "6 13 15 17 18 20 21 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }